2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H9ClN4O2S3 — CID 127031054

IUPAC2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C11H9ClN4O2S3/c12-6-2-1-3-7(4-6)13-9(19)14-10-15-16-11(21-10)20-5-8(17)18/h1-4H,5H2,(H,17,18)(H2,13,14,15,19)
InChIKeyIJMFROKCQQYBGI-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.18
Rot. Bonds5

About 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 127031054) has the molecular formula C11H9ClN4O2S3 and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID127031054
Molecular FormulaC11H9ClN4O2S3
Molecular Weight360.87 g/mol
Exact Mass359.96
IUPAC Name2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=S)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C11H9ClN4O2S3/c12-6-2-1-3-7(4-6)13-9(19)14-10-15-16-11(21-10)20-5-8(17)18/h1-4H,5H2,(H,17,18)(H2,13,14,15,19)
InChIKeyIJMFROKCQQYBGI-UHFFFAOYSA-N
XLogP3.18
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587485
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 839075
N-(5-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)propionamide
CID 2197726
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 698765
Butanethioic acid, S-(5-((((4-chlorophenyl)amino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)ester
CID 3033725
2-[[5-(Phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127030744
2-[[5-[(3-Fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127030746
2-[[5-[(4-Methylphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031052
2-[[5-[(2,4-Difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031053
2-[[5-[(4-Chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031367
2-[[5-[(3,4-Difluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031429
2-[[5-[(3-Chloro-4-fluorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 127031430

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 127031054) is 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=S)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is IJMFROKCQQYBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S3/c12-6-2-1-3-7(4-6)13-9(19)14-10-15-16-11(21-10)20-5-8(17)18/h1-4H,5H2,(H,17,18)(H2,13,14,15,19).
What are the key properties of 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 360.87 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chlorophenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 127031054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).